# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:23:57 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0RM  0RM  '(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  47  27  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0RM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0RM  O16  O  O      0  -0.495  -2.1443   1.3346   1.7705
 0RM  C15  C  C      0   0.534  -1.9382   0.5624   0.8447
 0RM  N14  N  NH1    0  -0.612  -0.7415   0.3832   0.2854
 0RM  C9   C  CH1    0  -0.144   0.4379   1.0829   0.7435
 0RM  C5   C  CH1    0  -0.237   1.6023   0.6252  -0.1209
 0RM  S1   S  S2     0  -0.035   3.1946   1.3976   0.4273
 0RM  C2   C  CT     0  -0.199   4.1545  -0.1473   0.1512
 0RM  C10  C  CH3    0  -0.634   5.3870   0.1543  -0.6933
 0RM  C6   C  CH3    0  -0.627   4.5886  -0.7010   1.5078
 0RM  C3   C  CH1    0  -0.204   3.1385  -1.1363  -0.5169
 0RM  C11  C  C      0   0.429   3.2667  -1.1968  -2.0545
 0RM  O12  O  O      0  -0.587   2.5796  -0.4119  -2.7350
 0RM  O13  O  OC    -1  -0.616   4.0748  -2.0428  -2.4871
 0RM  N4   N  NH1    0  -0.565   1.7960  -0.7957  -0.0756
 0RM  C7   C  C      0   0.406   0.2988   2.6250   0.6190
 0RM  O8   O  O      0  -0.595  -0.2667   3.0452  -0.4029
 0RM  OG   O  OC    -1  -0.600   0.8260   3.2909   1.5289
 0RM  C17  C  CR6    0  -0.303  -3.0333  -0.2871   0.2663
 0RM  C18  C  CR6    0   0.406  -3.9187   0.2533  -0.6652
 0RM  O25  O  O2     0  -0.457  -3.6684   1.5211  -1.0305
 0RM  C26  C  CH3    0  -0.436  -4.5097   2.1289  -1.9906
 0RM  C19  C  CR16   0  -0.410  -4.9709  -0.5156  -1.1617
 0RM  C20  C  CR16   0  -0.231  -5.1200  -1.8162  -0.7052
 0RM  C21  C  CR16   0  -0.410  -4.2568  -2.3723   0.2262
 0RM  C22  C  CR6    0   0.413  -3.2078  -1.5952   0.7162
 0RM  O23  O  O2     0  -0.464  -2.3115  -2.0167   1.6255
 0RM  C24  C  CH3    0  -0.434  -2.4025  -3.3422   2.1106
 0RM  H1   H  HNH1   0   0.396  -0.6405  -0.3139  -0.4354
 0RM  H2   H  HCH1   0   0.224   0.6469   0.8167   1.7863
 0RM  H3   H  HCH1   0   0.273   1.4326   0.9313  -1.1507
 0RM  H4   H  HCH3   0   0.228   6.0590   0.8311  -0.1629
 0RM  H5   H  HCH3   0   0.227   5.9382  -0.7626  -0.9066
 0RM  H6   H  HCH3   0   0.232   5.1205   0.6228  -1.6397
 0RM  H7   H  HCH3   0   0.225   3.7328  -0.9889   2.1205
 0RM  H8   H  HCH3   0   0.225   5.2185  -1.5845   1.3734
 0RM  H9   H  HCH3   0   0.232   5.1651   0.0342   2.0713
 0RM  H10  H  HCH1   0   0.243   3.3631  -2.1363  -0.1368
 0RM  H12  H  HNH1   0   0.347   1.6805  -1.1095   0.8825
 0RM  H15  H  HCH3   0   0.229  -5.5445   2.1924  -1.6449
 0RM  H16  H  HCH3   0   0.260  -4.1272   3.1353  -2.1404
 0RM  H17  H  HCH3   0   0.229  -4.4884   1.5977  -2.9456
 0RM  H18  H  HCR6   0   0.278  -5.6662  -0.1212  -1.8892
 0RM  H19  H  HCR6   0   0.264  -5.9343  -2.4166  -1.0895
 0RM  H20  H  HCR6   0   0.277  -4.4120  -3.3898   0.5552
 0RM  H21  H  HCH3   0   0.230  -2.2784  -4.0783   1.3124
 0RM  H22  H  HCH3   0   0.260  -1.5929  -3.4627   2.8260
 0RM  H23  H  HCH3   0   0.230  -3.3514  -3.5274   2.6196

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0RM  O12  C11  deloc     1.245  0.020  1.245
 0RM  O16  C15  double    1.223  0.020  1.223
 0RM  N4   C5   single    1.435  0.020  1.435
 0RM  N4   C3   single    1.454  0.020  1.454
 0RM  C24  O23  single    1.414  0.020  1.414
 0RM  O8   C7   deloc     1.241  0.020  1.241
 0RM  O23  C22  single    1.344  0.020  1.344
 0RM  C11  C3   single    1.544  0.020  1.544
 0RM  C11  O13  deloc     1.247  0.020  1.247
 0RM  C9   C5   single    1.521  0.020  1.521
 0RM  C9   C7   single    1.553  0.020  1.553
 0RM  C9   N14  single    1.446  0.020  1.446
 0RM  C5   S1   single    1.853  0.020  1.853
 0RM  C15  N14  single    1.333  0.020  1.333
 0RM  C15  C17  single    1.502  0.020  1.502
 0RM  C7   OG   deloc     1.245  0.020  1.245
 0RM  C3   C2   single    1.567  0.020  1.567
 0RM  C22  C17  aromatic  1.394  0.020  1.394
 0RM  C22  C21  aromatic  1.394  0.020  1.394
 0RM  C10  C2   single    1.524  0.020  1.524
 0RM  C17  C18  aromatic  1.394  0.020  1.394
 0RM  C2   S1   single    1.840  0.020  1.840
 0RM  C2   C6   single    1.528  0.020  1.528
 0RM  C21  C20  aromatic  1.386  0.020  1.386
 0RM  C18  O25  single    1.343  0.020  1.343
 0RM  C18  C19  aromatic  1.395  0.020  1.395
 0RM  O25  C26  single    1.414  0.020  1.414
 0RM  C20  C19  aromatic  1.386  0.020  1.386
 0RM  N14  H1   single    0.860  0.020  1.020
 0RM  C9   H2   single    0.970  0.020  1.090
 0RM  C5   H3   single    0.970  0.020  1.090
 0RM  C10  H4   single    0.970  0.020  1.090
 0RM  C10  H5   single    0.970  0.020  1.090
 0RM  C10  H6   single    0.970  0.020  1.090
 0RM  C6   H7   single    0.970  0.020  1.090
 0RM  C6   H8   single    0.970  0.020  1.090
 0RM  C6   H9   single    0.970  0.020  1.090
 0RM  C3   H10  single    0.970  0.020  1.090
 0RM  N4   H12  single    0.890  0.020  1.040
 0RM  C26  H15  single    0.970  0.020  1.090
 0RM  C26  H16  single    0.970  0.020  1.090
 0RM  C26  H17  single    0.970  0.020  1.090
 0RM  C19  H18  single    0.930  0.020  1.080
 0RM  C20  H19  single    0.930  0.020  1.080
 0RM  C21  H20  single    0.930  0.020  1.080
 0RM  C24  H21  single    0.970  0.020  1.090
 0RM  C24  H22  single    0.970  0.020  1.090
 0RM  C24  H23  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0RM  C17  C15  N14  114.65  3.000
 0RM  C17  C15  O16  121.72  3.000
 0RM  N14  C15  O16  123.62  3.000
 0RM  H1   N14  C9   118.66  3.000
 0RM  H1   N14  C15  118.88  3.000
 0RM  C9   N14  C15  122.30  3.000
 0RM  H2   C9   C7   109.53  3.000
 0RM  H2   C9   C5   108.76  3.000
 0RM  C7   C9   C5   108.77  3.000
 0RM  H2   C9   N14  109.84  3.000
 0RM  C7   C9   N14  112.46  3.000
 0RM  C5   C9   N14  107.39  3.000
 0RM  H3   C5   N4   109.25  3.000
 0RM  H3   C5   S1   107.27  3.000
 0RM  N4   C5   S1   106.71  3.000
 0RM  H3   C5   C9   109.51  3.000
 0RM  S1   C5   C9   111.37  3.000
 0RM  N4   C5   C9   112.55  3.000
 0RM  C2   S1   C5    93.09  3.000
 0RM  C3   C2   C6   109.51  3.000
 0RM  C6   C2   C10  109.50  3.000
 0RM  C3   C2   C10  114.38  3.000
 0RM  C6   C2   S1   108.62  3.000
 0RM  C10  C2   S1   109.81  3.000
 0RM  C3   C2   S1   104.81  3.000
 0RM  H6   C10  H5   108.38  3.000
 0RM  H6   C10  H4   107.83  3.000
 0RM  H5   C10  H4   107.77  3.000
 0RM  H6   C10  C2   111.64  3.000
 0RM  H5   C10  C2   110.53  3.000
 0RM  H4   C10  C2   110.57  3.000
 0RM  H9   C6   H8   107.68  3.000
 0RM  H9   C6   H7   107.58  3.000
 0RM  H8   C6   H7   107.91  3.000
 0RM  H9   C6   C2   111.38  3.000
 0RM  H8   C6   C2   110.33  3.000
 0RM  H7   C6   C2   111.79  3.000
 0RM  H10  C3   N4   107.38  3.000
 0RM  H10  C3   C11  107.06  3.000
 0RM  N4   C3   C11  112.84  3.000
 0RM  H10  C3   C2   107.21  3.000
 0RM  C11  C3   C2   113.29  3.000
 0RM  N4   C3   C2   108.75  3.000
 0RM  O13  C11  O12  126.53  3.000
 0RM  O13  C11  C3   115.20  3.000
 0RM  O12  C11  C3   118.27  3.000
 0RM  H12  N4   C3   108.62  3.000
 0RM  H12  N4   C5   108.71  3.000
 0RM  C3   N4   C5   110.31  3.000
 0RM  OG   C7   O8   127.86  3.000
 0RM  OG   C7   C9   115.76  3.000
 0RM  O8   C7   C9   116.28  3.000
 0RM  C22  C17  C18  119.99  3.000
 0RM  C18  C17  C15  120.08  3.000
 0RM  C22  C17  C15  119.84  3.000
 0RM  C19  C18  O25  124.36  3.000
 0RM  C19  C18  C17  120.22  3.000
 0RM  O25  C18  C17  115.42  3.000
 0RM  C26  O25  C18  118.66  3.000
 0RM  H17  C26  H16  108.83  3.000
 0RM  H17  C26  H15  108.85  3.000
 0RM  H16  C26  H15  108.84  3.000
 0RM  H17  C26  O25  111.89  3.000
 0RM  H16  C26  O25  106.39  3.000
 0RM  H15  C26  O25  111.93  3.000
 0RM  H18  C19  C20  119.66  3.000
 0RM  H18  C19  C18  121.58  3.000
 0RM  C20  C19  C18  118.76  3.000
 0RM  H19  C20  C21  118.98  3.000
 0RM  H19  C20  C19  118.97  3.000
 0RM  C21  C20  C19  122.04  3.000
 0RM  H20  C21  C22  121.73  3.000
 0RM  H20  C21  C20  119.52  3.000
 0RM  C22  C21  C20  118.75  3.000
 0RM  O23  C22  C21  124.36  3.000
 0RM  C21  C22  C17  120.24  3.000
 0RM  O23  C22  C17  115.40  3.000
 0RM  C24  O23  C22  118.87  3.000
 0RM  H23  C24  H22  108.75  3.000
 0RM  H23  C24  H21  108.95  3.000
 0RM  H22  C24  H21  108.75  3.000
 0RM  H23  C24  O23  111.99  3.000
 0RM  H22  C24  O23  106.36  3.000
 0RM  H21  C24  O23  111.93  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0RM  CONST_01  C20  C21  C22  C17    0.00   0.0  0
 0RM  CONST_02  C20  C19  C18  C17    0.00   0.0  0
 0RM  CONST_03  C21  C22  C17  C18    0.00   0.0  0
 0RM  CONST_04  C21  C20  C19  C18    0.00   0.0  0
 0RM  CONST_05  C22  C17  C18  C19    0.00   0.0  0
 0RM  CONST_06  C22  C21  C20  C19    0.00   0.0  0
 0RM  CONST_07  C21  C22  C17  C15  180.00   0.0  0
 0RM  CONST_08  C19  C18  C17  C15  180.00   0.0  0
 0RM  CONST_09  O23  C22  C17  C18  180.00   0.0  0
 0RM  CONST_10  C22  C17  C18  O25  180.00   0.0  0
 0RM  CONST_11  C20  C19  C18  O25  180.00   0.0  0
 0RM  CONST_12  O23  C22  C21  C20  180.00   0.0  0
 0RM  CONST_13  H20  C21  C22  C17  180.00   0.0  0
 0RM  CONST_14  H18  C19  C18  C17  180.00   0.0  0
 0RM  CONST_15  H19  C20  C19  C18  180.00   0.0  0
 0RM  CONST_16  C17  C15  N14  C9   180.00   0.0  0
 0RM  CONST_17  H1   N14  C15  C17    0.00   0.0  0
 0RM  CONST_18  C9   N14  C15  O16    0.00   0.0  0
 0RM  Var_01    C3   C2   S1   C5     6.01  30.0  1
 0RM  Var_02    C22  C17  C15  O16  -95.08  30.0  2
 0RM  Var_03    C19  C18  O25  C26   -0.63  30.0  2
 0RM  Var_04    H4   C10  C2   S1    63.61  30.0  3
 0RM  Var_05    H7   C6   C2   S1    63.66  30.0  3
 0RM  Var_06    H15  C26  O25  C18   61.62  30.0  3
 0RM  Var_07    H21  C24  O23  C22   61.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0RM  chir_01  C9  C5  C7  N14  negativ
 0RM  chir_02  C5  S1  N4  C9   negativ
 0RM  chir_03  C3  N4  C2  C11  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0RM  plan-1  C15  0.020
 0RM  plan-1  C17  0.020
 0RM  plan-1  C18  0.020
 0RM  plan-1  O25  0.020
 0RM  plan-1  C19  0.020
 0RM  plan-1  C20  0.020
 0RM  plan-1  C21  0.020
 0RM  plan-1  C22  0.020
 0RM  plan-1  O23  0.020
 0RM  plan-1  H18  0.020
 0RM  plan-1  H19  0.020
 0RM  plan-1  H20  0.020
 0RM  plan-2  O16  0.020
 0RM  plan-2  C15  0.020
 0RM  plan-2  N14  0.020
 0RM  plan-2  C9   0.020
 0RM  plan-2  C17  0.020
 0RM  plan-2  H1   0.020
 0RM  plan-3  C3   0.020
 0RM  plan-3  C11  0.020
 0RM  plan-3  O12  0.020
 0RM  plan-3  O13  0.020
 0RM  plan-4  C9   0.020
 0RM  plan-4  C7   0.020
 0RM  plan-4  O8   0.020
 0RM  plan-4  OG   0.020

